Electronic Properties of [RMNH]n (R=H,CH3, M=Al,Ga,In) Oligomers

A. V. Pomogaeva, dr. V. A. Pomogaev, A Y Timoshkin

Результат исследований: Материалы конференцийтезисы

Аннотация

Structural and electronic properties of the rod-like oligomers R3-[RMNH]3n-H3 and [RMNH]3n+1 (M=Ga,Al,In R=H,CH3 n=3-40) of different lengths have been explored using quantum chemical methods at DFT/TDDFT level of theory. Clusters up to 8 nm of length were considered. Influence of partial substitution of Ga atoms with Al or In on the electronic structure of the oligomers has been studied. It is found that end effects (a type of terminal groups of the oligomers) play a dominant role and determine their electronic properties.
Язык оригиналане определен
СостояниеОпубликовано - 2014
СобытиеGordon Research Conference on Computational Chemistry - West Dover, Соединенные Штаты Америки
Продолжительность: 20 июл 201425 июл 2014
http://www.grc.org/programs.aspx?id=11140

конференция

конференцияGordon Research Conference on Computational Chemistry
СтранаСоединенные Штаты Америки
ГородWest Dover
Период20/07/1425/07/14
Адрес в сети Интернет

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